CID 3681727

Ethyl 6-oxo-6-phenylhexanoate

Structural Information

Molecular Formula
C14H18O3
SMILES
CCOC(=O)CCCCC(=O)C1=CC=CC=C1
InChI
InChI=1S/C14H18O3/c1-2-17-14(16)11-7-6-10-13(15)12-8-4-3-5-9-12/h3-5,8-9H,2,6-7,10-11H2,1H3
InChIKey
ODRIXXZKVYCRTE-UHFFFAOYSA-N
Compound name
ethyl 6-oxo-6-phenylhexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

34
Patents

234.1256 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.13288 155.0
[M+Na]+ 257.11482 160.3
[M-H]- 233.11832 157.8
[M+NH4]+ 252.15942 172.5
[M+K]+ 273.08876 158.4
[M+H-H2O]+ 217.12286 148.2
[M+HCOO]- 279.12380 177.0
[M+CH3COO]- 293.13945 191.7
[M+Na-2H]- 255.10027 158.0
[M]+ 234.12505 158.3
[M]- 234.12615 158.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.